CID 177210650

C57H85BClF6N6O2 — CID 177210650

IUPAC—
SMILESCC(=O)CNN.CC1CC(F)CC(F)CC1C.CCCCCC.C[B]C.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4(C)CCC(F)(F)CC4)cc(C)c3c2=O)c1C
InChIInChI=1S/C37H41ClF4N4O.C9H16F2.C6H14.C3H8N2O.C2H6B/c1-7-8-28(43)32-22(5)29(10-9-27(32)38)46-34(26(20(2)3)18-23-16-24(39)19-25(40)17-23)45-33-31(35(46)47)21(4)15-30(44-33)36(6)11-13-37(41,42)14-12-36;1-6-3-8(10)5-9(11)4-7(6)2;1-3-5-6-4-2;1-3(6)2-5-4;1-3-2/h9-10,15-17,19-20,26,43H,7-8,11-14,18H2,1-6H3;6-9H,3-5H2,1-2H3;3-6H2,1-2H3;5H,2,4H2,1H3;1-2H3/b43-28+;;;;
InChIKeyKMSVREMXLRKRRJ-PNXDUDERSA-N
MW1046.60 g/mol
LogP15.48
Rot. Bonds14

About CID 177210650

CID 177210650 (PubChem CID 177210650) has the molecular formula C57H85BClF6N6O2 and a molecular weight of 1046.60 g/mol.

Molecular Properties

Compound NameCID 177210650
PubChem CID177210650
Molecular FormulaC57H85BClF6N6O2
Molecular Weight1046.60 g/mol
Exact Mass1045.64
IUPAC Name—
SMILESCC(=O)CNN.CC1CC(F)CC(F)CC1C.CCCCCC.C[B]C.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4(C)CCC(F)(F)CC4)cc(C)c3c2=O)c1C
InChIInChI=1S/C37H41ClF4N4O.C9H16F2.C6H14.C3H8N2O.C2H6B/c1-7-8-28(43)32-22(5)29(10-9-27(32)38)46-34(26(20(2)3)18-23-16-24(39)19-25(40)17-23)45-33-31(35(46)47)21(4)15-30(44-33)36(6)11-13-37(41,42)14-12-36;1-6-3-8(10)5-9(11)4-7(6)2;1-3-5-6-4-2;1-3(6)2-5-4;1-3-2/h9-10,15-17,19-20,26,43H,7-8,11-14,18H2,1-6H3;6-9H,3-5H2,1-2H3;3-6H2,1-2H3;5H,2,4H2,1H3;1-2H3/b43-28+;;;;
InChIKeyKMSVREMXLRKRRJ-PNXDUDERSA-N
XLogP15.48
TPSA126.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.60
LogP ≤ 515.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177210650?
The IUPAC name of CID 177210650 (CID 177210650) is not available.
What is the SMILES notation for CID 177210650?
The canonical SMILES for CID 177210650 is CC(=O)CNN.CC1CC(F)CC(F)CC1C.CCCCCC.C[B]C.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4(C)CCC(F)(F)CC4)cc(C)c3c2=O)c1C.
What is the InChIKey of CID 177210650?
The InChIKey is KMSVREMXLRKRRJ-PNXDUDERSA-N. The full InChI is InChI=1S/C37H41ClF4N4O.C9H16F2.C6H14.C3H8N2O.C2H6B/c1-7-8-28(43)32-22(5)29(10-9-27(32)38)46-34(26(20(2)3)18-23-16-24(39)19-25(40)17-23)45-33-31(35(46)47)21(4)15-30(44-33)36(6)11-13-37(41,42)14-12-36;1-6-3-8(10)5-9(11)4-7(6)2;1-3-5-6-4-2;1-3(6)2-5-4;1-3-2/h9-10,15-17,19-20,26,43H,7-8,11-14,18H2,1-6H3;6-9H,3-5H2,1-2H3;3-6H2,1-2H3;5H,2,4H2,1H3;1-2H3/b43-28+;;;;.
What are the key properties of CID 177210650?
CID 177210650 has a molecular weight of 1046.60 g/mol, XLogP of 15.48, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177210650 is sourced from PubChem (CID 177210650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).